N-[(3R,4R)-1-[(5-acetylthiophen-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 685965
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(scc(c1)CN1C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O)C(=O)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H21N3O3S/c1-12(22)17-8-13(11-25-17)9-21-7-4-15(16(23)10-21)20-18(24)14-2-5-19-6-3-14/h2-3,5-6,8,11,15-16,23H,4,7,9-10H2,1H3,(H,20,24)/t15-,16-/m1/s1
• InChIKey: NUSKMNDKGDELHP-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[(5-acetylthiophen-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(5-acetylthiophen-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• 别名: N-{(3R*,4R*)-1-[(5-acetyl-3-thienyl)methyl]-3-hydroxypiperidin-4-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.881865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6926035
• LogD (pH = 7.4): 0.30850446
• Log P: 0.3614032
• 摩尔折射率: 96.3297 cm^3
• 极化性: 36.762505 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.5
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5